MMsINC Database Search


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MMsINC code: MMs01291578

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C(Nc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO/c19-17(18-16-8-2-1-3-9-16)15-11-10-13-6-4-5-7-14(13)12-15/h1-12H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6858 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -5.23275	SlogP: 4.0921	Reactive groups: 0

Topological Properties
Globularity: 0.0105216	Sterimol/B1: 2.51581	Sterimol/B2: 2.74387	Sterimol/B3: 3.69372
Sterimol/B4: 4.63212	Sterimol/L: 16.4571

Surface and Volume Properties
Accessible surface: 478.093	Positive charged surface: 246.814	Negative charged surface: 222.628	Volume: 250.375
Hydrophobic surface: 439.393	Hydrophilic surface: 38.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.